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Information card for entry 4502708
Preview
| Coordinates | 4502708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H46 N10 O12 S4 Zn2 |
|---|---|
| Calculated formula | C42 H40 N10 O12 S4 Zn2 |
| SMILES | C1(=O)CSc2[n](c3c(cccc3)[nH]2)[Zn]2([n]3c([nH]c4c3cccc4)SCC(=O)O2)OC(=O)CSc2[n](c3c(cccc3)[nH]2)[Zn]2(O1)[n]1c([nH]c3c1cccc3)SCC(=O)O2.O=CN(C)C.O.N(C)(C)C=O.O |
| Title of publication | Zeolite-like Metal−Organic Framework Based on a Flexible 2-(1H-benzimidazol-2-ylthio)acetic Ligand: Synthesis, Structures, and Properties |
| Authors of publication | Yu, Qun; Zeng, Yong-Fei; Zhao, Jiong-Peng; Yang, Qian; Bu, Xian-He |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1878 |
| a | 12.301 ± 0.003 Å |
| b | 14.738 ± 0.003 Å |
| c | 13.376 ± 0.003 Å |
| α | 90° |
| β | 96.07 ± 0.03° |
| γ | 90° |
| Cell volume | 2411.4 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1991 |
| Residual factor for significantly intense reflections | 0.1086 |
| Weighted residual factors for significantly intense reflections | 0.1597 |
| Weighted residual factors for all reflections included in the refinement | 0.1874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179558 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27. |
4502708.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4502708.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502708.cif |
| 36531 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502708, 4502709, 4502710, 4502711 via cif-deposit CGI script. |
4502708.cif |
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Users of the data should acknowledge the original authors of the
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